[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

C19H16F2N6O4 — CID 163579770

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C19H16F2N6O4/c1-9(11-5-10(20)7-22-18(11)21)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1
InChIKeyUYMHWZVXAMAUJL-SECBINFHSA-N
MW430.37 g/mol
LogP1.73
Rot. Bonds5

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (PubChem CID 163579770) has the molecular formula C19H16F2N6O4 and a molecular weight of 430.37 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
PubChem CID163579770
Molecular FormulaC19H16F2N6O4
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C19H16F2N6O4/c1-9(11-5-10(20)7-22-18(11)21)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1
InChIKeyUYMHWZVXAMAUJL-SECBINFHSA-N
XLogP1.73
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate with MolForge

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Related Compounds

6-Fluoro-N-(6-(4-methoxytetrahydro-2H-pyran-4-yl)pyridin-3-yl)-8-(1,3,5-trimethyl-1H-pyrazol-4-yl)chroman-2-carboxamide
CID 45104862
US10654853, Example 138
CID 137480017
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
CID 24782867
(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-N-(6-methoxy-1,5-naphthyridin-4-yl)oxane-2-carboxamide
CID 24783892
Methyl 3-[4-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-1-piperidinyl]-2-[3-fluoro-6-(methyloxy)-1,5-naphthyridin-4-yl]propanoate
CID 57423112
methyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]propanoate
CID 57450416
Methyl 3-[(3R,4S)-4-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-3-(methyloxy)-1-piperidinyl]-2-[3-fluoro-6-(methyloxy)-1,5-naphthyridin-4-yl]propanoate
CID 57486907
methyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
CID 57707460
Racemic methyl 3-{(2S)-2-[({[(1,1-dimethylethyl)oxy]carbonyl}amino)methyl]-4-morpholinyl}-2-[3-fluoro-6-(methyloxy)-1,5-naphthyridin-4-yl]propanoate
CID 57707466
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
CID 66897693
ethyl (2S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
CID 66897695
Methyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
CID 68685413

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (CID 163579770) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The InChIKey is UYMHWZVXAMAUJL-SECBINFHSA-N. The full InChI is InChI=1S/C19H16F2N6O4/c1-9(11-5-10(20)7-22-18(11)21)31-16(29)6-14-17(25-26-27(14)2)12-3-4-13-19(24-12)30-8-15(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate has a molecular weight of 430.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163579770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).